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MMsINC code: MMs03918721

Type: Neutral
Formula: C₁₂H₁₂N₅O₆P

SMILES:

P1(OC2C(O1)C(OC2CO)n1c2N=Cn3c(ncc3)-c2nc1)(O)=O

InChI:

InChI=1/C12H12N5O6P/c18-3-6-8-9(23-24(19,20)22-8)12(21-6)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18H,3H2,(H,19,20)/t6-,8+,9+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5977 kcal/mol

Physical Properties
Molecular Weight: 353.231 g/mol	logS: -1.95251	SlogP: -0.9325	Reactive groups: 0

Topological Properties
Globularity: 0.0487483	Sterimol/B1: 2.70259	Sterimol/B2: 3.6745	Sterimol/B3: 4.23227
Sterimol/B4: 5.72095	Sterimol/L: 14.6766

Surface and Volume Properties
Accessible surface: 526.682	Positive charged surface: 339.666	Negative charged surface: 187.016	Volume: 270.75
Hydrophobic surface: 232.404	Hydrophilic surface: 294.278

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03918722
SIAL-ZINC04533488